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ethyl thiazolidine-4-carboxylate hydrochloride
ethyl thiazolidine-4-carboxylate hydrochloride ID: AN-12894
CAS:86028-91-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.S1CC(NC1)C(=O)OCC	13011880
FORMULA: C6H12ClNO2S
MASS: 197.6830
EXACT MASS: 197.0277273
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    5.0145     0.0000 
   O   3    4.3652     3.0608     0.0000 
   O   4    2.6331     3.3318     1.7321     0.0000 
   N   5    3.3969     1.6180     2.6767     2.0886     0.0000 
   C   6    3.8018     1.6180     1.7320     1.7321     1.0000     0.0000 
   C   7    4.7814     1.0000     2.0885     2.6767     1.6180     0.9999 
   C   8    4.2599     0.9999     3.3317     3.0608     1.0000     1.6180 
   C   9    3.5328     2.5876     0.9999     1.0000     1.7820     1.0000 
   C  10    4.4813     4.0554     1.0000     2.0000     3.5129     2.6458 
   C  11    5.4457     4.7031     1.7320     3.0000     4.3965     3.4641 
   H  12    3.1835     2.1026     1.8700     1.2583     0.9063     0.6200 
   H  13    4.8672     1.6117     1.5713     2.5190     2.0014     1.1201 
   H  14    5.4012     1.1202     2.3947     3.2403     2.1989     1.6116 
   H  15    2.8207     2.2159     2.9537     1.9696     0.6200     1.4537 
   H  16    4.7592     1.1202     3.8801     3.6807     1.6116     2.1989 
   H  17    3.9589     1.6116     3.7316     3.1768     1.1202     2.0014 
   H  18    3.8623     3.9388     1.0813     1.4331     3.1645     2.4060 
   H  19    4.4493     4.6241     1.5968     2.1944     3.9513     3.1513 
   H  20    5.3312     5.1589     2.1115     3.0634     4.6895     3.8121 
   H  21    6.0495     5.1615     2.2901     3.6200     4.9666     4.0130 
   H  22    5.6265     4.2888     1.5201     3.0634     4.1757     3.1995 
   H  23    1.0000     5.4247     4.1631     2.5060     3.8499     4.0147 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.7820     2.5876     0.0000 
   C  10    3.0883     4.2636     1.7320     0.0000 
   C  11    3.7046     5.0579     2.6457     0.9999     0.0000 
   H  12    1.6153     1.8211     0.9064     2.6333     3.5509     0.0000 
   H  13    0.6200     2.1989     1.5350     2.5633     3.1118     1.7041 
   H  14    0.6200     2.0014     2.2972     3.3786     3.8565     2.2303 
   H  15    2.2159     1.4537     1.9763     3.6765     4.6190     1.0841 
   H  16    2.0014     0.6200     3.1853     4.8339     5.5924     2.4397 
   H  17    2.1989     0.6201     2.8881     4.6110     5.4630     2.0264 
   H  18    3.0311     4.0031     1.4156     0.6201     1.5968     2.2602 
   H  19    3.6737     4.7634     2.1829     0.6200     1.0812     3.0499 
   H  20    4.1701     5.4275     2.9083     1.1766     0.6201     3.8075 
   H  21    4.1623     5.5838     3.2379     1.6199     0.6200     4.1391 
   H  22    3.2906     4.7410     2.5120     1.1765     0.6199     3.3898 
   H  23    5.0145     4.8008     3.4990     4.0566     4.9542     3.4067 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8298     0.0000 
   H  15    2.5412     2.8093     0.0000 
   H  16    2.6163     2.2380     2.0058     0.0000 
   H  17    2.7509     2.6163     1.3047     0.8297     0.0000 
   H  18    2.5913     3.4208     3.2422     4.5999     4.2824     0.0000 
   H  19    3.1678     3.9884     4.0393     5.3501     5.0661     0.7971 
   H  20    3.6005     4.3772     4.8400     5.9877     5.7864     1.6344 
   H  21    3.5521     4.2451     5.2142     6.0979     6.0143     2.2128 
   H  22    2.6780     3.3697     4.4737     5.2410     5.1939     1.7880 
   H  23    4.9759     5.6201     3.3524     5.3557     4.6037     3.4458 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8923     0.0000 
   H  21    1.6308     0.8768     0.0000 
   H  22    1.5200     1.2400     0.8768     0.0000 
   H  23    3.8979     4.7413     5.5283     5.2322     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   S   2   -0.1433066034
   O   3   -0.4638096939
   O   4   -0.2490472056
   N   5   -0.2945269217
   C   6    0.1155342591
   C   7    0.0207079475
   C   8    0.0434320713
   C   9    0.3251274668
   C  10    0.0897002679
   C  11   -0.0305877339
   H  12    0.0584574542
   H  13    0.0397339856
   H  14    0.0397339856
   H  15    0.1234931208
   H  16    0.0538921322
   H  17    0.0538921322
   H  18    0.0694462243
   H  19    0.0694462243
   H  20    0.0262269623
   H  21    0.0262269623
   H  22    0.0262269623
   H  23    0.1453996612


BOND ANGLES
   7    2    8   C3   S3   C3    108.000
   9    3   10   C2   O3   C3    120.001
   6    5    8   C3   N3   C3    107.997
   6    5   15   C3   N3   HC    126.001
   8    5   15   C3   N3   HC    126.001
   5    6    7   N3   C3   C3    108.001
   5    6    9   N3   C3   C2    126.000
   5    6   12   N3   C3   HC     62.999
   7    6    9   C3   C3   C2    125.998
   7    6   12   C3   C3   HC    171.000
   9    6   12   C2   C3   HC     63.001
   2    7    6   S3   C3   C3    108.000
   2    7   13   S3   C3   HC    168.001
   2    7   14   S3   C3   HC     84.001
   6    7   13   C3   C3   HC     83.999
   6    7   14   C3   C3   HC    167.999
  13    7   14   HC   C3   HC     84.001
   2    8    5   S3   C3   N3    108.001
   2    8   16   S3   C3   HC     84.007
   2    8   17   S3   C3   HC    168.003
   5    8   16   N3   C3   HC    167.992
   5    8   17   N3   C3   HC     83.996
  16    8   17   HC   C3   HC     83.996
   3    9    4   O3   C2   O2    120.002
   3    9    6   O3   C2   C3    120.001
   4    9    6   O2   C2   C3    119.997
   3   10   11   O3   C3   C3    120.001
   3   10   18   O3   C3   HC     79.999
   3   10   19   O3   C3   HC    160.001
  11   10   18   C3   C3   HC    160.000
  11   10   19   C3   C3   HC     79.998
  18   10   19   HC   C3   HC     80.002
  10   11   20   C3   C3   HC     89.999
  10   11   21   C3   C3   HC    179.974
  10   11   22   C3   C3   HC     90.002
  20   11   21   HC   C3   HC     89.993
  20   11   22   HC   C3   HC    179.974
  21   11   22   HC   C3   HC     90.006


TORSION ANGLES
   8    2    7    6      0.026
   8    2    7   13    179.974
   8    2    7   14    179.974
   7    2    8    5      0.026
   7    2    8   16    179.974
   7    2    8   17    179.974
  10    3    9    4      0.026
  10    3    9    6    179.974
   9    3   10   11    179.974
   9    3   10   18      0.026
   9    3   10   19      0.026
   8    5    6    7      0.026
   8    5    6    9    179.974
   8    5    6   12    179.974
  15    5    6    7    179.974
  15    5    6    9      0.026
  15    5    6   12      0.026
   6    5    8    2      0.026
   6    5    8   16    179.974
   6    5    8   17    179.974
  15    5    8    2    179.974
  15    5    8   16      0.026
  15    5    8   17      0.026
   5    6    7    2      0.026
   5    6    7   13    179.974
   5    6    7   14    179.974
   9    6    7    2    179.974
   9    6    7   13      0.026
   9    6    7   14      0.026
  12    6    7    2      0.026
  12    6    7   13    179.974
  12    6    7   14    179.974
   5    6    9    3    179.974
   5    6    9    4      0.026
   7    6    9    3      0.026
   7    6    9    4    179.974
  12    6    9    3    179.974
  12    6    9    4      0.026
   3   10   11   20    179.974
   3   10   11   21    179.974
   3   10   11   22      0.026
  18   10   11   20      0.026
  18   10   11   21      0.026
  18   10   11   22    179.974
  19   10   11   20      0.026
  19   10   11   21      0.026
  19   10   11   22    179.974


CHIRAL ATOMS
  19   10   11   22    179.974